1-메틸-4-[[4-니트로-2-(트리플루오로메틸)페닐]메틸]-피페라진
1-Methyl-4-(4-nitro-2-(trifluoromethyl)benzyl)piperazine
기본 정보
- CAS
694499-24-6- 표준 SMILES
CN1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1- InChIKey
LIHFIIDGPWSVCX-UHFFFAOYSA-N- 분자식
- C13H16F3N3O2
- 평균 분자량
- 303.28 g/mol
- 단동위원소 질량
- 303.11946125
이름 및 식별자
- 우선 이름
- 1-Methyl-4-(4-nitro-2-(trifluoromethyl)benzyl)piperazine
- IUPAC
- 1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
- 현지명
- 1-메틸-4-[[4-니트로-2-(트리플루오로메틸)페닐]메틸]-피페라진
- 영어명
- 1-Methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-piperazine
- 분자식
- C13H16F3N3O2
- 분자량
- 303.28
이름 및 동의어
694499-24-61-Methyl-4-(4-nitro-2-(trifluoromethyl)benzyl)piperazinePiperazine, 1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-WBE32EM8SQPiperazine, 1-methyl-4-((4-nitro-2-(trifluoromethyl)phenyl)methyl)-1-Methyl-4-[4-nitro-2-(trifluoromethyl)benzyl]piperazineRefChem:1970641-Methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazineMFCD166588071-Methyl-4-{[4-nitro-2-(trifluoromethyl)phenyl]methyl}piperazine1-Methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]-piperazineUNII-WBE32EM8SQ
이름 더 보기
1-메틸-4-[[4-니트로-2-(트리플루오로메틸)페닐]메틸]-피페라진PotinibImpurity4Ponatinib Impurity 4PONATINIB INTERMEDIATES NO.41-Methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]1-(4-nitro-2-(trifluoroMethyl)benzyl)-4-Methylpiperazine1-methyl-4-(4-nitro-2-(trifluoromethyl)benzyl)piperazine4Piperazine, 1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]m...4-(4-Methylpiperazin-1-ylMethyl)-3-trifluoroMethyl nitrobenzene
SCHEMBL588829DTXSID00676603AKOS015998900AS-18506SY410576DB-083336F11603F213150
데이터베이스 식별자
- CAS
694499-24-6- PubChem CID
- 46838906
- DTXSID
DTXSID00676603- UNII
- WBE32EM8SQ
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 52.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 365
물리화학적 성질
- 끓는 점
- 343.5 · 343.5±37.0 °C(Predicted)
- 밀도
- 1.305 · 1.305±0.06 g/cm3 (20 ºC 760 Torr)
- 산도 계수 (pKa)
- 7.46 · 7.46±0.10(Predicted)
- InChI
- InChI=1S/C13H16F3N3O2/c1-17-4-6-18(7-5-17)9-10-2-3-11(19(20)21)8-12(10)13(14,15)16/h2-3,8H,4-7,9H2,1H3
- InChIKey
- LIHFIIDGPWSVCX-UHFFFAOYSA-N
- SMILES
- N1(C)CCN(CC2=CC=C([N+]([O-])=O)C=C2C(F)(F)F)CC1
관련 반응
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